Microscopic Rate Constants of Crystal Growth from Molecular Dynamic Simulations Combined with Metadynamics
Joint Authors
Source
Advances in Physical Chemistry
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-10, 10 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-08-30
Country of Publication
Egypt
No. of Pages
10
Main Subjects
Abstract EN
Atomistic simulation of crystal growth can be decomposed into two steps: the determination of the microscopic rate constants and a mesoscopic kinetic Monte Carlo simulation.
We proposed a method to determine kinetic rate constants of crystal growth.
We performed classical molecular dynamics on the equilibrium liquid/crystal interface of argon.
Metadynamics was used to explore the free energy surface of crystal growth.
A crystalline atom was selected at the interface, and it was displaced to the liquid phase by adding repulsive Gaussian potentials.
The activation free energy of this process was calculated as the maximal potential energy density of the Gaussian potentials.
We calculated the rate constants at different interfacial structures using the transition state theory.
In order to mimic real crystallization, we applied a temperature difference in the calculations of the two opposite rate constants, and they were applied in kinetic Monte Carlo simulation.
The novelty of our technique is that it can be used for slow crystallization processes, while the simple following of trajectories can be applied only for fast reactions.
Our method is a possibility for determination of elementary rate constants of crystal growth that seems to be necessary for the long-time goal of computer-aided crystal design.
American Psychological Association (APA)
Kozma, Dániel& Tóth, Gergely. 2012. Microscopic Rate Constants of Crystal Growth from Molecular Dynamic Simulations Combined with Metadynamics. Advances in Physical Chemistry،Vol. 2012, no. 2012, pp.1-10.
https://search.emarefa.net/detail/BIM-448451
Modern Language Association (MLA)
Kozma, Dániel& Tóth, Gergely. Microscopic Rate Constants of Crystal Growth from Molecular Dynamic Simulations Combined with Metadynamics. Advances in Physical Chemistry No. 2012 (2012), pp.1-10.
https://search.emarefa.net/detail/BIM-448451
American Medical Association (AMA)
Kozma, Dániel& Tóth, Gergely. Microscopic Rate Constants of Crystal Growth from Molecular Dynamic Simulations Combined with Metadynamics. Advances in Physical Chemistry. 2012. Vol. 2012, no. 2012, pp.1-10.
https://search.emarefa.net/detail/BIM-448451
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-448451